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Compound Detail

CHEMBL602312

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CCN(CC)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602312
Phase Preclinical
Structure Type MOL
InChI Key SNXTZYJOMPIHKM-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

368.9
MW (Da)
5.09
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H25ClN4
MW 368.91
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.78

Activity Summary

IC50 13 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.6 6.6 250.0 1
Unchecked
CHEMBL612545
 IC50 6.6 5.91 250.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.57 6.57 271.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.37 6.37 424.8 1
Leishmania infantum
CHEMBL612848
 IC50 5.4 5.4 4000.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.07 5.07 8559.7 1
Glucose transporter
CHEMBL3431938
 IC50 4.93 4.93 11682.0 1
MRC5
CHEMBL614181
 IC50 4.8 4.8 15770.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 250.0 nM 6.6 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 250.0 nM 6.6 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 270.98 nM 6.57 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum IC50 = 424.8 nM 6.37 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 730.0 nM 6.14 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 2160.0 nM 5.67 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 4000.0 nM 5.4 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Unchecked IC50 = 5930.0 nM 5.23 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Trypanosoma cruzi IC50 = 8559.7 nM 5.07 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Glucose transporter IC50 = 11682.0 nM 4.93 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
MRC5 IC50 = 15770.61 nM 4.8 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301486 Unchecked 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine